MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02811921

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

O(C)c1cc(ccc1)C(=O)N1CCC(CC1)C

InChI:

InChI=1/C14H19NO2/c1-11-6-8-15(9-7-11)14(16)12-4-3-5-13(10-12)17-2/h3-5,10-11H,6-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0841 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -2.74477	SlogP: 2.5673	Reactive groups: 0

Topological Properties
Globularity: 0.0919574	Sterimol/B1: 2.43251	Sterimol/B2: 2.87713	Sterimol/B3: 4.63221
Sterimol/B4: 5.89852	Sterimol/L: 14.0029

Surface and Volume Properties
Accessible surface: 467.192	Positive charged surface: 343.85	Negative charged surface: 123.343	Volume: 241.125
Hydrophobic surface: 404.755	Hydrophilic surface: 62.437

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.